文章基本信息

标题：Molecular generative model based on conditional variational autoencoder for de novo molecular design
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作者：Jaechang Lim ; Seongok Ryu ; Jin Woo Kim 等
期刊名称：Journal of Cheminformatics
印刷版ISSN：1758-2946
电子版ISSN：1758-2946
出版年度：2018
卷号：10
期号：1
页码：31
DOI：10.1186/s13321-018-0286-7
语种：English
出版社：BioMed Central
摘要：We propose a molecular generative model based on the conditional variational autoencoder for de novo molecular design. It is specialized to control multiple molecular properties simultaneously by imposing them on a latent space. As a proof of concept, we demonstrate that it can be used to generate drug-like molecules with five target properties. We were also able to adjust a single property without changing the others and to manipulate it beyond the range of the dataset.